CID 165415663

Sm(d18:1/18:3)

Structural Information

Molecular Formula
C41H78N2O6P
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)O
InChI
InChI=1S/C41H77N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,32,34,39-40,44H,6-7,9,11-13,15,17-19,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b10-8-,16-14-,21-20-,34-32+/t39-,40+/m0/s1
InChIKey
LIQMXXIZDJBALU-BWMNJBNHSA-O
Compound name
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

725.55975 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.56703 277.7
[M+Na]+ 748.54897 281.8
[M-H]- 724.55247 273.9
[M+NH4]+ 743.59357 281.8
[M+K]+ 764.52291 282.4
[M+H-H2O]+ 708.55701 260.5
[M+HCOO]- 770.55795 281.5
[M+CH3COO]- 784.57360 281.5
[M+Na-2H]- 746.53442 257.5
[M]+ 725.55920 270.9
[M]- 725.56030 270.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.